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LaSb2Pd3

Alexandria ALEX

Alex-ID: agm005671600 · Space group: C2/m (#12)

Basic Information

Formula
LaSb2Pd3
Alex-ID
agm005671600
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.49
ų
Cell a
4.3927
Å
Cell b
9.0663
Å
Cell c
10.5011
Å
α angle
106.26
°
β angle
90.00
°
γ angle
104.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSb2Pd3
La
3.00 · 16.7%
Sb
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.8261
eV/atom
Corrected total energy
-101.1226
eV
Raw total energy
-101.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

La2(SbPd3)3 Sb3Pd8 La8Sb14Pd17

Computed at

2023-08-24 04:29:47.409062

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671600).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005671600
data_agm005671600
_cell_length_a     4.39265
_cell_length_b     9.06632
_cell_length_c     10.50108
_cell_angle_alpha  106.25940
_cell_angle_beta   90.00000
_cell_angle_gamma  104.01944
_cell_volume       388.48810
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.15796 0.31592 0.70300 1.00000
  La2 La 0.84204 0.68408 0.29700 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.19886 0.39773 0.12134 1.00000
  Sb2 Sb 0.80114 0.60227 0.87866 1.00000
  Sb3 Sb 0.46722 0.93444 0.22224 1.00000
  Sb4 Sb 0.53278 0.06556 0.77776 1.00000
  Sb5 Sb 0.35901 0.71803 0.54598 1.00000
  Sb6 Sb 0.64099 0.28197 0.45402 1.00000
  Pd1 Pd 0.04534 0.09068 0.34220 1.00000
  Pd2 Pd 0.95466 0.90932 0.65780 1.00000
  Pd3 Pd 0.21525 0.43050 0.38469 1.00000
  Pd4 Pd 0.78475 0.56950 0.61531 1.00000
  Pd5 Pd 0.62197 0.24395 0.19402 1.00000
  Pd6 Pd 0.37803 0.75605 0.80598 1.00000
  Pd7 Pd 0.50000 0.00000 0.50000 1.00000
  Pd8 Pd 0.32873 0.65746 0.03849 1.00000
  Pd9 Pd 0.67127 0.34254 0.96151 1.00000
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